Crystallography Open Database

Information card for entry 1550035

Preview

Coordinates	1550035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cu F3 N4 O3 S
Calculated formula	C37 H44 Cu F3 N4 O3 S
SMILES	[Cu]12([n]3ccccc3C=[N]1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1C=[N]2c1c(cccc1C(C)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies
Authors of publication	Zelenay, Benjamin; Besora, Maria; Monasterio, Zaira; Ventura-Espinosa, David; White, Andrew J. P.; Maseras, Feliu; Díez-González, Silvia
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	22
Pages of publication	5763
a	9.1002 ± 0.0005 Å
b	10.9858 ± 0.0006 Å
c	19.3481 ± 0.0007 Å
α	89.693 ± 0.004°
β	79.192 ± 0.004°
γ	82.793 ± 0.004°
Cell volume	1884.64 ± 0.16 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227957 (current)	2019-11-17	cif/ Updating files of 1550033, 1550034, 1550035 Original log message: Adding full bibliography for 1550033--1550035.cif.	1550035.cif
211474	2018-10-17	cif/ Adding structures of 1550033, 1550034, 1550035 via cif-deposit CGI script.	1550035.cif